Upgrade versions in GHAs #862

	name: Continuous Integration

	on:
	push:
	branches:
	- master
	pull_request:
	branches:
	- master
	schedule:
	- cron: '0 0 * * *'

	env:
	BSE_API_URL: "http://basissetexchange.org"

	jobs:
	test:
	name: "Core Tests"
	runs-on: ${{ matrix.os }}
	strategy:
	fail-fast: false
	matrix:
	os: [ubuntu-latest, macos-latest, windows-latest]
	python-version: ["3.8", "3.9", "3.10", "3.11", "3.12"]
	steps:
	- name: Set up Python ${{ matrix.python-version }}
	uses: actions/setup-python@v5
	with:
	python-version: ${{ matrix.python-version }}

	- name: Clone the repository
	uses: actions/checkout@v4

	- name: Install package
	run: \|
	pip install .[docs,tests,curate]
	mkdir deps # For QCSchema
	mkdir test_wdir # Working directory to run tests from
	# (testing installed BSE, not the source tree)

	- name: Clone QCSchema HEAD
	uses: actions/checkout@v4
	with:
	repository: molssi/QCSchema
	path: deps/QCSchema

	- name: Install QCSchema HEAD
	run: \|
	pip install deps/QCSchema/

	- name: Run tests
	working-directory: ./test_wdir # Move to an unrelated dir and test the installed package
	shell: bash -l {0}
	run: \|
	pytest --pyargs basis_set_exchange

	- name: Test CLI
	working-directory: ./test_wdir # Move to an unrelated dir and test the installed package
	shell: bash -l {0}
	run: \|
	bse get-basis 6-31g nwchem

	- name: Run documentation tests
	if: matrix.os == 'ubuntu-latest'
	working-directory: ./docs
	run: \|
	ln -s ../basis_set_exchange/tests/fakedata ${HOME}/my_data_dir
	make doctest && make html

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